tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate

C29H46N6O8S — CID 91028099

IUPACtert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)C(CN(C)C(=O)C=CCN(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C29H46N6O8S/c1-8-19-17-29(19,26(39)32-44(41,42)20-13-14-20)31-24(37)22-11-9-16-35(22)25(38)21(30-27(40)43-28(2,3)4)18-34(7)23(36)12-10-15-33(5)6/h8,10,12,19-22H,1,9,11,13-18H2,2-7H3,(H,30,40)(H,31,37)(H,32,39)/t19-,21?,22+,29-/m1/s1
InChIKeyVVQLOGGEKXKQPA-QRIAGTGWSA-N
MW638.79 g/mol
LogP0.12
Rot. Bonds13

About tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate (PubChem CID 91028099) has the molecular formula C29H46N6O8S and a molecular weight of 638.79 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate
PubChem CID91028099
Molecular FormulaC29H46N6O8S
Molecular Weight638.79 g/mol
Exact Mass638.31
IUPAC Nametert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)C(CN(C)C(=O)C=CCN(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
InChIInChI=1S/C29H46N6O8S/c1-8-19-17-29(19,26(39)32-44(41,42)20-13-14-20)31-24(37)22-11-9-16-35(22)25(38)21(30-27(40)43-28(2,3)4)18-34(7)23(36)12-10-15-33(5)6/h8,10,12,19-22H,1,9,11,13-18H2,2-7H3,(H,30,40)(H,31,37)(H,32,39)/t19-,21?,22+,29-/m1/s1
InChIKeyVVQLOGGEKXKQPA-QRIAGTGWSA-N
XLogP0.12
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.79
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-7-cyclopentyl-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxohept-6-en-2-yl]carbamate
CID 123710524
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-isoquinolin-1-yloxypyrrolidin-1-yl]-3-[methyl(prop-2-enoyl)amino]-1-oxopropan-2-yl]carbamate
CID 68612477
cyclopentyl N-[(2S)-1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(prop-2-enoylamino)propan-2-yl]carbamate
CID 91604607
tert-butyl N-[1-[2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 123511979
tert-butyl (2S)-2-[[(2S)-1-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidine-2-carbonyl]amino]-3,3-dimethylbutanoate
CID 89192668
tert-butyl N-[1-[4-(carbamothioylamino)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595584
trans-ethyl (1R,2S)-1-[[(2S)-1-[(2S)-4-but-3-enoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylate
CID 91161537
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenylphenyl)pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
CID 157104773
tert-butyl N-[1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-hydroxy-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 163787397
N-[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(4-fluoroanilino)acetyl]pyrrolidine-2-carboxamide
CID 90735769
[(3R,5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2R)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 70666171
[(5S)-5-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3-[methyl-[(2S)-5-oxooxolane-2-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 66985398

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate (CID 91028099) is tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CCCN1C(=O)C(CN(C)C(=O)C=CCN(C)C)NC(=O)OC(C)(C)C)C(=O)NS(=O)(=O)C1CC1.
What is the InChIKey of tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate?
The InChIKey is VVQLOGGEKXKQPA-QRIAGTGWSA-N. The full InChI is InChI=1S/C29H46N6O8S/c1-8-19-17-29(19,26(39)32-44(41,42)20-13-14-20)31-24(37)22-11-9-16-35(22)25(38)21(30-27(40)43-28(2,3)4)18-34(7)23(36)12-10-15-33(5)6/h8,10,12,19-22H,1,9,11,13-18H2,2-7H3,(H,30,40)(H,31,37)(H,32,39)/t19-,21?,22+,29-/m1/s1.
What are the key properties of tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate has a molecular weight of 638.79 g/mol, XLogP of 0.12, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3-[4-(dimethylamino)but-2-enoyl-methylamino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 91028099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).